9923199
  -OEChem-05132412203D

 57 56  0     1  0  0  0  0  0999 V2000
    2.3721    3.1555   -1.0182 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2799    0.0862   -3.4643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8580    0.8181   -3.7339 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5603    2.6450    0.5144 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8829    2.1724   -0.1078 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0499    1.6816    1.5458 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5699   -1.3721    1.3111 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4294   -2.7617    0.6826 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5537   -0.4624    0.5719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3595    2.1558    2.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9338    1.9900    0.9519 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4174   -3.6933    1.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.8827    1.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5484    2.3446    1.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2837   -5.0408    0.6627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4987    1.4348    1.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5130    0.0507    1.6075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1438   -1.7824   -0.4849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8001   -0.7868   -1.5972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1762   -1.0095    0.7676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6069   -1.8147   -0.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3244   -0.8129   -2.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0414    0.1194   -3.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1570    2.8144   -0.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7040    3.6306    0.9778 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7077    1.2555   -0.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2214    0.7114    1.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6686    1.5091    2.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8872   -1.4864    2.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5802   -0.9009    1.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1448   -2.6398   -0.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4126   -3.2492    0.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2555   -0.3607   -0.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5526   -0.9146    0.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6155    1.4628    3.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1743    3.1139    2.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1481    2.8716    1.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4354   -3.2062    1.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7116   -3.8542    2.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3522    0.9483    2.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6331    3.3180    0.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5511   -5.6647    1.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9506   -4.9167   -0.3726 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2406   -5.5721    0.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1708    2.7952   -1.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3210    1.7210    0.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5045   -0.2799    1.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0661    0.0942    2.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8526   -2.7927   -0.7998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5351   -1.5706    0.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4188   -1.0056   -2.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0662    0.2300   -1.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2516   -1.1082    0.9090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2321   -2.5162   -0.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2947   -0.5219   -1.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0468   -1.8268   -2.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4957    0.6882   -4.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 45  1  0  0  0  0
  2 23  1  0  0  0  0
  2 57  1  0  0  0  0
  3 23  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5 11  1  0  0  0  0
  5 26  1  0  0  0  0
  6 10  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 12  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 13  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 14  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 13  2  0  0  0  0
 11 37  1  0  0  0  0
 12 15  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 16  2  0  0  0  0
 14 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 17  1  0  0  0  0
 16 46  1  0  0  0  0
 17 20  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 22  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 21  2  0  0  0  0
 20 53  1  0  0  0  0
 21 54  1  0  0  0  0
 22 23  1  0  0  0  0
 22 55  1  0  0  0  0
 22 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9923199

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
30
185
178
212
183
134
181
9
199
141
147
7
172
152
146
11
120
107
137
159
204
116
82
184
2
105
118
182
84
126
41
4
213
99
191
15
168
64
59
32
113
18
70
115
13
208
124
135
103
193
3
85
203
110
117
130
167
104
77
53
45
188
19
148
51
73
151
121
90
49
164
74
171
14
22
86
125
94
89
192
187
72
54
43
12
166
44
173
81
144
5
23
133
143
157
215
154
195
158
165
132
101
162
98
58
50
56
20
211
34
109
140
97
28
95
92
207
170
175
150
122
87
139
209
60
39
102
136
119
100
197
48
177
106
80
57
42
169
161
27
131
79
205
138
31
179
163
21
196
142
65
36
83
160
186
37
16
189
61
201
206
129
194
71
96
62
52
40
69
198
29
128
68
33
76
123
24
75
216
114
38
214
153
210
88
35
145
10
200
67
111
127
174
190
25
66
112
55
149
176
93
63
155
202
46
17
78
108
91
8
47
180
156
26
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.68
10 0.14
11 -0.29
13 -0.29
14 -0.29
16 -0.29
17 0.28
18 0.14
2 -0.65
20 -0.29
21 -0.29
22 0.06
23 0.66
3 -0.57
37 0.15
40 0.15
41 0.15
45 0.4
46 0.15
5 0.42
53 0.15
54 0.15
57 0.5
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 1 donor
1 15 hydrophobe
1 2 acceptor
1 3 acceptor
3 2 3 23 anion
4 18 19 21 22 hydrophobe
4 4 6 10 14 hydrophobe
5 7 8 9 12 13 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00976A7F00000001

> <PUBCHEM_MMFF94_ENERGY>
11.424

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.729

> <PUBCHEM_SHAPE_FINGERPRINT>
10064457 181 17829885787054829830
15403338 16 18341320159330203791
23598288 3 17917414419964732913
35225 105 17034767394813289587
7097593 13 18268149764529089267

> <PUBCHEM_SHAPE_MULTIPOLES>
455.72
6.55
4.97
3.14
2.28
4.1
-4.44
0.59
3.56
-3.27
2.44
0.43
-0.43
-1.79

> <PUBCHEM_SHAPE_SELFOVERLAP>
853.497

> <PUBCHEM_SHAPE_VOLUME>
281.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$